Details of the Drug

General Information of Drug (ID: DMULXO3)

Drug Name

alpha-Emtbl

Synonyms

alpha-Emtbl; 3-ethyl-3-methylthiolan-2-one; 103620-92-4; alpha-Ethyl-alpha-methyl-thiobutyrolactone; AC1L2TRI; CHEBI:35058; C13720; 2(3H)-Thiophenone, 3-ethyldihydro-3-methyl-; CHEMBL34197; GTPL2363

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

144.24

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C7H12OS
IUPAC Name: 3-ethyl-3-methylthiolan-2-one
Canonical SMILES: CCC1(CCSC1=O)C
InChI: InChI=1S/C7H12OS/c1-3-7(2)4-5-9-6(7)8/h3-5H2,1-2H3
InChIKey: PSYRIJIIQVMBLR-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 128423
ChEBI ID: CHEBI:35058
CAS Number: 103620-92-4
TTD ID: D0H2XJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glycine receptor (GlyR)	TTZ8EM9	GLRA1_HUMAN ; GLRA2_HUMAN ; GLRA3_HUMAN ; GLRA4_HUMAN ; GLRB_HUMAN	Not Available	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2363).
2	Subunit-specific action of an anticonvulsant thiobutyrolactone on recombinant glycine receptors involves a residue in the M2 membrane-spanning region. Mol Pharmacol. 2000 Jul;58(1):11-7.